GENERAL INFO

Title: 000295596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1322.59734750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5898 2.1282 1.3150 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3771 -130.1793 -119.4916 2.6836 7.1608 1.8877

JOB |

Energies

Energy Value Units
SCF Done: -1322.59732742 Eh
Zero-point correction 0.308164 Eh
Thermal correction to Energy 0.328710 Eh
Thermal correction to Enthalpy 0.329655 Eh
Thermal correction to Gibbs Free Energy 0.255553 Eh
Sum of electronic and zero-point Energies -1322.289164 Eh
Sum of electronic and thermal Energies -1322.268617 Eh
Sum of electronic and thermal Enthalpies -1322.267673 Eh
Sum of electronic and thermal Free Energies -1322.341774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0142 1.5065 1.5679 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8327 -130.2839 -121.4342 1.0753 9.3130 -1.8695

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